Docking
Mostrando 1-12 de 773 artigos, teses e dissertações.
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1. Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins
The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detecti
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Benzophenone Derivatives Showed Dual Anti-Inflammatory and Antiproliferative Activities by Inhibiting COX Enzymes and Promote Cyclin E Downregulation
Considering the promising antitumor effects of compounds with dual anti-inflammatory and antiproliferative activities, thus benzophenones analogs (2-7) were evaluated on in vivo anti-inflammatory assay and molecular docking analysis. Those with the best molecular docking results were in vitro evaluated on cyclooxygenase (COX) enzymes and tested regarding ant
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. Discovery of Thiopyrimidinone Derivatives as a New Class of Human Aldose Reductase Inhibitors
Diabetes is a chronic metabolic disorder characterized by insufficient insulin production, the cells’ inability to use this insulin, or a combination of both, leading to secondary complications such as diabetic neuropathy and retinopathy. One way to prevent or control such complications is the use of aldose reductase (AR) inhibitors. In this work, we synth
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. Natural and Semisynthetic Triterpenes from Combretum leprosum Mart. with Antiplasmodial Activity
Malaria is responsible for thousands of deaths each year. Currently, artemisinin combination therapy (ACT) is used as first-choice medication against the disease. However, the emergence of resistant strains prompts the search for alternative compounds. The present study aimed to investigate the antiplasmodial activities of natural triterpenes (compounds 1 an
Journal of the Brazilian Chemical Society. Publicado em: 2022
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5. Anti-Hyperglycemic Activities, Molecular Docking and Structure-Activity Relationships (SARs) Studies of Endiandric Acids and Kingianins from Endiandra kingiana
Diabetes has become a severe chronic disease worldwide with patients significantly increasing daily. Due to the side effects of insulin and oral hypoglycaemic agents employed in diabetes treatment, scientists are working hard to develop alternative approaches from natural plants that inhibit α-amylase and α-glucosidase. Consequently, by performing a phytoc
Journal of the Brazilian Chemical Society. Publicado em: 2022
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6. Synthesis and SARS-CoV-2 3CL Protease Inhibitory Effects of Oxazolidinone Derivatives
The 3-chymotrypsin-like protease (3CLpro) is an attractive target for the development of anti-SARS (severe acute respiratory syndrome) drugs. In this work, a series of oxazolidinone derivatives 3a-3v were synthesized and their inhibitory activities against SARS coronavirus 2 (SARS-CoV-2) 3CLpro were evaluated by the fluorescence resonance energy transfer (FR
Journal of the Brazilian Chemical Society. Publicado em: 2022
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7. Diacetate Naphthoquinone Derivatives Tethered to 1,2,3-Triazoles: Synthesis and Cytotoxicity Evaluation in Caco-2 Cells
Acetylated compounds prepared from naphthoquinones have been reported as antitumoral prodrugs. Exploring the synthetic versatility of the naphthoquinone and triazolic nuclei, herein we report a simple and efficient synthetic route to prepare a series of sixteen prodrugs prototype of 1,2,3-triazoles-naphthoquinodoic acetyl derivatives. The compounds 10a-10h a
Journal of the Brazilian Chemical Society. Publicado em: 2022
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8. In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)
The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main pr
Química Nova. Publicado em: 2022
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9. Robotic management of congenital urethra-vaginal fistula with transverse vaginal septum
ABSTRACT Introduction: The transverse vaginal septum (TVS) with congenital urethra-vaginal fistula (CUVF) is a rare anomaly of the mullerian duct (1, 2). Incomplete channelling of the vaginal plate, or an abnormality in the fusion of the vaginal component of mullerian duct with the urogenital sinus results in TVS (1, 3, 4). High CUVF occurs due to the persi
International braz j urol. Publicado em: 2022
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10. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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11. Inhibitory effects of L-3-phenyllacitc acid on the activity of mushnroom pholyphenol oxidase
Abstract Polyphenol oxidase is the popular enzyme involved in fruit-vegetable browning and melanin synthesis. In the present paper, L-3-phenyllactic acid, a natural bacteriostatic substance, was investigated as an inhibitor of polyphenol oxidase. The results were demonstrated that the residual enzyme activity of polyphenol oxidase decreased gradually with th
Food Sci. Technol. Publicado em: 2021-06
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12. Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling
In the brain of patients with chronic Alzheimer’s disease (AD), the butyrylcholinesterase (BuChE) levels rise while the acetylcholinesterase (AChE) levels decrease. Therefore, development of new selective BuChE inhibitors is of vital importance. Here we present a series of bis(n)-lophine analogues, where two lophine derivatives are connected by a methylene
J. Braz. Chem. Soc.. Publicado em: 2021-06